1-(3-carbamimidoylphenyl)-N-[4-(5-chlorobenzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C25H16ClF4N7O — CID 23646193

IUPAC1-(3-carbamimidoylphenyl)-N-[4-(5-chlorobenzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cc(Cl)ccc43)cc2F)c1
InChIInChI=1S/C25H16ClF4N7O/c26-14-4-7-20-19(9-14)33-12-36(20)15-5-6-18(17(27)10-15)34-24(38)21-11-22(25(28,29)30)35-37(21)16-3-1-2-13(8-16)23(31)32/h1-12H,(H3,31,32)(H,34,38)
InChIKeyMQHMGLMHMVFZSM-UHFFFAOYSA-N
MW541.90 g/mol
LogP5.56
Rot. Bonds5

About 1-(3-carbamimidoylphenyl)-N-[4-(5-chlorobenzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-carbamimidoylphenyl)-N-[4-(5-chlorobenzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 23646193) has the molecular formula C25H16ClF4N7O and a molecular weight of 541.90 g/mol. Its IUPAC name is 1-(3-carbamimidoylphenyl)-N-[4-(5-chlorobenzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-carbamimidoylphenyl)-N-[4-(5-chlorobenzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID23646193
Molecular FormulaC25H16ClF4N7O
Molecular Weight541.90 g/mol
Exact Mass541.10
IUPAC Name1-(3-carbamimidoylphenyl)-N-[4-(5-chlorobenzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cc(Cl)ccc43)cc2F)c1
InChIInChI=1S/C25H16ClF4N7O/c26-14-4-7-20-19(9-14)33-12-36(20)15-5-6-18(17(27)10-15)34-24(38)21-11-22(25(28,29)30)35-37(21)16-3-1-2-13(8-16)23(31)32/h1-12H,(H3,31,32)(H,34,38)
InChIKeyMQHMGLMHMVFZSM-UHFFFAOYSA-N
XLogP5.56
TPSA114.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.90
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-carbamimidoylphenyl)-N-[4-(5-chlorobenzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-carbamimidoylphenyl)-N-[4-(5-chlorobenzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 23646193) is 1-(3-carbamimidoylphenyl)-N-[4-(5-chlorobenzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-carbamimidoylphenyl)-N-[4-(5-chlorobenzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-carbamimidoylphenyl)-N-[4-(5-chlorobenzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cc(Cl)ccc43)cc2F)c1.
What is the InChIKey of 1-(3-carbamimidoylphenyl)-N-[4-(5-chlorobenzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is MQHMGLMHMVFZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF4N7O/c26-14-4-7-20-19(9-14)33-12-36(20)15-5-6-18(17(27)10-15)34-24(38)21-11-22(25(28,29)30)35-37(21)16-3-1-2-13(8-16)23(31)32/h1-12H,(H3,31,32)(H,34,38).
What are the key properties of 1-(3-carbamimidoylphenyl)-N-[4-(5-chlorobenzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-carbamimidoylphenyl)-N-[4-(5-chlorobenzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 541.90 g/mol, XLogP of 5.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamimidoylphenyl)-N-[4-(5-chlorobenzimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 23646193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).